Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA06000019
Common Name	2-heptenal
Systematic Name	2-heptenal
Synonyms	-
Exact Mass	112.0888 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C7H12O
Category	Fatty Acyls [FA]
Main Class	Fatty aldehydes [FA06]
Sub Class	-
Abbrev	FAL 7:1
PubChem CID	5283316
HMDB ID	HMDB0033827
CHEBI ID	143912
InChIKey	NDFKTBCGKNOHPJ-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ Click to highlight InChI
SMILES	CCCC/C=C/C([H])=O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 8 Rings 0 Aromatic Rings 0 Rotatable Bonds 4   van der Waals Molecular Volume 133.17 Topological Polar Surface Area 17.07 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 1   logP 1.93 Molar Refractivity 34.73